3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 453726
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H30N4O2/c1-2-30-26(33)31(23-16-19-7-3-4-8-20(19)17-23)25(32)27(30)11-13-29(14-12-27)18-22-15-21-9-5-6-10-24(21)28-22/h3-10,15,23,28H,2,11-14,16-18H2,1H3
• InChIKey: UFPDOXFBLDVSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-8-(1H-indol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.657145
• LogD (pH = 7.4): 2.4200387
• Log P: 3.464919
• 摩尔折射率: 129.003 cm^3
• 极化性: 50.8354 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.96
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3